Simple and efficient way of speeding up transmission calculations with $k$-point sampling

Abstract

The transmissions as functions of energy are central for electron or phonon transport in the Landauer transport picture. We suggest a simple and computationally "cheap" post-processing scheme to interpolate transmission functions over $k$-points to get smooth well-converged average transmission functions. This is relevant for data obtained using typical "expensive" first principles calculations where the leads/electrodes are described by periodic boundary conditions. We show examples of transport in graphene structures where a speed-up of an order of magnitude is easily obtained.

6 pages, 4 figures

References in corpus (4)

• BoltzWann: A code for the evaluation of thermoelectric and electronic transport properties with a maximally-localized Wannier functions basis
• Benchmark density functional theory calculations for nano-scale conductance
• Heat dissipation and its relation to thermopower in single-molecule junctions
• Phonon excitation and instabilities in biased graphene nanoconstrictions

Cited by in corpus (4)

• Improvements on non-equilibrium and transport Green function techniques: the next-generation transiesta
• Manipulating the voltage drop in graphene nanojunctions using a gate potential
• All-graphene edge contacts: Electrical resistance of graphene T-junctions
• Electron Transport in Molecular Junctions with Graphene as Protecting Layer